4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride

C56H75ClF2N6O13 — CID 158589611

IUPAC4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride
SMILESCCC[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)c1cccc(F)c1)c1ccc(C(=O)NCCC(=O)OC)cc1.CCC[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)c1cccc(F)c1)c1ccc(C(=O)O)cc1.COC(=O)CCN.Cl
InChIInChI=1S/C28H36FN3O6.C24H29FN2O5.C4H9NO2.ClH/c1-6-8-22(18-11-13-19(14-12-18)25(34)30-16-15-23(33)37-5)31-26(35)24(20-9-7-10-21(29)17-20)32-27(36)38-28(2,3)4;1-5-7-19(15-10-12-16(13-11-15)22(29)30)26-21(28)20(17-8-6-9-18(25)14-17)27-23(31)32-24(2,3)4;1-7-4(6)2-3-5;/h7,9-14,17,22,24H,6,8,15-16H2,1-5H3,(H,30,34)(H,31,35)(H,32,36);6,8-14,19-20H,5,7H2,1-4H3,(H,26,28)(H,27,31)(H,29,30);2-3,5H2,1H3;1H/t22-,24?;19-,20?;;/m11../s1
InChIKeyHWJSHRRAYLYFDE-XPQOQOKRSA-N
MW1113.69 g/mol
LogP9.02
Rot. Bonds21

About 4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride

4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride (PubChem CID 158589611) has the molecular formula C56H75ClF2N6O13 and a molecular weight of 1113.69 g/mol. Its IUPAC name is 4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride
PubChem CID158589611
Molecular FormulaC56H75ClF2N6O13
Molecular Weight1113.69 g/mol
Exact Mass1112.50
IUPAC Name4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride
SMILESCCC[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)c1cccc(F)c1)c1ccc(C(=O)NCCC(=O)OC)cc1.CCC[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)c1cccc(F)c1)c1ccc(C(=O)O)cc1.COC(=O)CCN.Cl
InChIInChI=1S/C28H36FN3O6.C24H29FN2O5.C4H9NO2.ClH/c1-6-8-22(18-11-13-19(14-12-18)25(34)30-16-15-23(33)37-5)31-26(35)24(20-9-7-10-21(29)17-20)32-27(36)38-28(2,3)4;1-5-7-19(15-10-12-16(13-11-15)22(29)30)26-21(28)20(17-8-6-9-18(25)14-17)27-23(31)32-24(2,3)4;1-7-4(6)2-3-5;/h7,9-14,17,22,24H,6,8,15-16H2,1-5H3,(H,30,34)(H,31,35)(H,32,36);6,8-14,19-20H,5,7H2,1-4H3,(H,26,28)(H,27,31)(H,29,30);2-3,5H2,1H3;1H/t22-,24?;19-,20?;;/m11../s1
InChIKeyHWJSHRRAYLYFDE-XPQOQOKRSA-N
XLogP9.02
TPSA279.88 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001113.69
LogP ≤ 59.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride with MolForge

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Related Compounds

methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
CID 5459580
4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
CID 10146848
4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
CID 10233595
4-[((S)-2-{(3S,4S)-4-[(3S,4S)-4-((S)-2-Acetylamino-4-methyl-pentanoylamino)-3-hydroxy-5-phenyl-pentanoylamino]-5-cyclohexyl-3-hydroxy-pentanoylamino}-3-methyl-butyrylamino)-methyl]-benzoic acid
CID 44343242
benzyl N-[[4-[[[(2S)-2-[[(3R)-5-cyclohexyl-3-hydroxy-4-[[(E,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]methyl]phenyl]methyl]carbamate
CID 44380805
4-[(2R,3S)-2-amino-4-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
CID 73347237
4-[((S)-2-{(3S,4S)-4-[(3S,4S)-4-(2-Acetylamino-acetylamino)-3-hydroxy-5-phenyl-pentanoylamino]-5-cyclohexyl-3-hydroxy-pentanoylamino}-3-methyl-butyrylamino)-methyl]-benzoic acid
CID 44343294
4-[((S)-2-{(1S,5S)-4-[(2S,4S)-4-((S)-2-Acetylamino-3-phenyl-propionylamino)-3-hydroxy-5-phenyl-pentanoylamino]-5-cyclohexyl-3-hydroxy-pentanoylamino}-3-methyl-butyrylamino)-methyl]-benzoic acid
CID 44343400
(2S)-6-[[2-[[3-[[2-[[(5S)-5-carboxy-5-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamoyl]benzoyl]amino]acetyl]amino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoic acid
CID 9963010
4-({(S)-2-[(2S,4S)-4-((3S,4S)-4-tert-Butoxycarbonylamino-3-hydroxy-5-phenyl-pentanoylamino)-5-cyclohexyl-3-hydroxy-pentanoylamino]-3-methyl-butyrylamino}-methyl)-benzoic acid
CID 44343498
4-({(S)-2-[(2S,4S)-4-((3S,4S)-4-Amino-3-hydroxy-5-phenyl-pentanoylamino)-5-cyclohexyl-3-hydroxy-pentanoylamino]-3-methyl-butyrylamino}-methyl)-benzoic acid
CID 44343583
methyl 4-[[[(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]methyl]benzoate
CID 44386710

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride?
The IUPAC name of 4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride (CID 158589611) is 4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride?
The canonical SMILES for 4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride is CCC[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)c1cccc(F)c1)c1ccc(C(=O)NCCC(=O)OC)cc1.CCC[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)c1cccc(F)c1)c1ccc(C(=O)O)cc1.COC(=O)CCN.Cl.
What is the InChIKey of 4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride?
The InChIKey is HWJSHRRAYLYFDE-XPQOQOKRSA-N. The full InChI is InChI=1S/C28H36FN3O6.C24H29FN2O5.C4H9NO2.ClH/c1-6-8-22(18-11-13-19(14-12-18)25(34)30-16-15-23(33)37-5)31-26(35)24(20-9-7-10-21(29)17-20)32-27(36)38-28(2,3)4;1-5-7-19(15-10-12-16(13-11-15)22(29)30)26-21(28)20(17-8-6-9-18(25)14-17)27-23(31)32-24(2,3)4;1-7-4(6)2-3-5;/h7,9-14,17,22,24H,6,8,15-16H2,1-5H3,(H,30,34)(H,31,35)(H,32,36);6,8-14,19-20H,5,7H2,1-4H3,(H,26,28)(H,27,31)(H,29,30);2-3,5H2,1H3;1H/t22-,24?;19-,20?;;/m11../s1.
What are the key properties of 4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride?
4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride has a molecular weight of 1113.69 g/mol, XLogP of 9.02, 21 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoic acid;methyl 3-aminopropanoate;methyl 3-[[4-[(1R)-1-[[2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butyl]benzoyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 158589611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).